We probe the possible inclusion of salt (NaCl) in the ice VII lattice over the pressure range from 2 to 4 gigapascal. We combine data from neutron diffraction experiments under pressure and from computational structure searches based on density functional theory. We observe that the high density amorphous precursor (NaCl.10.2D(2)O) crystallises during annealing at high pressure in the vicinity of the phase boundary between pure ices VII and VIII. The structure formed is very similar to that of pure ice VII. Our simulations indicate that substituting water molecules in the ice VII lattice with Na+ and Cl- ions would lead to a significant expansion of the lattice parameter. Since this expansion was not observed in our experiments, the ice crystallised is likely to be pure D2O or contains only a small fraction of the ions from the salt solution.

Probing ice VII crystallization from amorphous NaCl-D2O solutions at gigapascal pressures / Ludl, A. -A.; Bove, L. E.; Corradini, D.; Saitta, A. M.; Salanne, M.; Bull, C. L.; Klotz, S.. - In: PHYSICAL CHEMISTRY CHEMICAL PHYSICS. - ISSN 1463-9076. - ELETTRONICO. - 19:3(2017), pp. 1875-1883. [10.1039/c6cp07340a]

Probing ice VII crystallization from amorphous NaCl-D2O solutions at gigapascal pressures

Bove, L. E.
;
2017

Abstract

We probe the possible inclusion of salt (NaCl) in the ice VII lattice over the pressure range from 2 to 4 gigapascal. We combine data from neutron diffraction experiments under pressure and from computational structure searches based on density functional theory. We observe that the high density amorphous precursor (NaCl.10.2D(2)O) crystallises during annealing at high pressure in the vicinity of the phase boundary between pure ices VII and VIII. The structure formed is very similar to that of pure ice VII. Our simulations indicate that substituting water molecules in the ice VII lattice with Na+ and Cl- ions would lead to a significant expansion of the lattice parameter. Since this expansion was not observed in our experiments, the ice crystallised is likely to be pure D2O or contains only a small fraction of the ions from the salt solution.
2017
Physics and Astronomy (all); Physical and Theoretical Chemistry
01 Pubblicazione su rivista::01a Articolo in rivista
Probing ice VII crystallization from amorphous NaCl-D2O solutions at gigapascal pressures / Ludl, A. -A.; Bove, L. E.; Corradini, D.; Saitta, A. M.; Salanne, M.; Bull, C. L.; Klotz, S.. - In: PHYSICAL CHEMISTRY CHEMICAL PHYSICS. - ISSN 1463-9076. - ELETTRONICO. - 19:3(2017), pp. 1875-1883. [10.1039/c6cp07340a]
File allegati a questo prodotto
File Dimensione Formato  
Ludl_Probing_2018.pdf

solo gestori archivio

Tipologia: Documento in Post-print (versione successiva alla peer review e accettata per la pubblicazione)
Licenza: Tutti i diritti riservati (All rights reserved)
Dimensione 3.77 MB
Formato Adobe PDF
3.77 MB Adobe PDF   Contatta l'autore

I documenti in IRIS sono protetti da copyright e tutti i diritti sono riservati, salvo diversa indicazione.

Utilizza questo identificativo per citare o creare un link a questo documento: https://hdl.handle.net/11573/1081394
Citazioni
  • ???jsp.display-item.citation.pmc??? 3
  • Scopus 18
  • ???jsp.display-item.citation.isi??? 18
social impact